(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 560011
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(cc3)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c21-18-9-7-15(10-22-18)19(25)23-12-16-6-8-17(13-23)24(20(16)26)11-14-4-2-1-3-5-14/h1-5,7,9-10,16-17H,6,8,11-13H2,(H2,21,22)/t16-,17+/m0/s1
• InChIKey: YPSUOBKTCOPNMT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(6-amino-3-pyridinyl)carbonyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1165831
• LogD (pH = 7.4): 1.2983016
• Log P: 1.3012402
• Molar Refractivity: 99.9441 cm^3
• Polarizability: 37.483112 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3